7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine

C28H24F6N6O3S — CID 169202397

About 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine

7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine (PubChem CID 169202397) has the molecular formula C28H24F6N6O3S and a molecular weight of 638.59 g/mol. Its IUPAC name is 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine.

Molecular Properties

• Compound Name: 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine
• PubChem CID: 169202397
• Molecular Formula: C28H24F6N6O3S
• Molecular Weight: 638.59 g/mol
• Exact Mass: 638.15
• IUPAC Name: 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine
• SMILES: C=Nc1c(N)sc2c(F)cnc(-c3c4c(c5c(OCC(F)(F)F)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)COC4)c12
• InChI: InChI=1S/C28H24F6N6O3S/c1-36-22-18-20(37-6-15(30)23(18)44-24(22)35)16-13-8-41-9-14(13)17-21(19(16)31)38-26(39-25(17)42-11-28(32,33)34)43-10-27-3-2-4-40(27)7-12(29)5-27/h6,12H,1-5,7-11,35H2/t12-,27+/m1/s1
• InChIKey: PHTICNZVBATCKZ-MUDIAHQHSA-N
• XLogP: 6.03
• TPSA: 107.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine?

The IUPAC name of 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine (CID 169202397) is 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine.

What is the SMILES notation for 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine?

The canonical SMILES for 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine is C=Nc1c(N)sc2c(F)cnc(-c3c4c(c5c(OCC(F)(F)F)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)COC4)c12.

What is the InChIKey of 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine?

The InChIKey is PHTICNZVBATCKZ-MUDIAHQHSA-N. The full InChI is InChI=1S/C28H24F6N6O3S/c1-36-22-18-20(37-6-15(30)23(18)44-24(22)35)16-13-8-41-9-14(13)17-21(19(16)31)38-26(39-25(17)42-11-28(32,33)34)43-10-27-3-2-4-40(27)7-12(29)5-27/h6,12H,1-5,7-11,35H2/t12-,27+/m1/s1.

What are the key properties of 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine?

7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine has a molecular weight of 638.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2,2,2-trifluoroethoxy)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-3-(methylideneamino)thieno[3,2-c]pyridin-2-amine is sourced from PubChem (CID 169202397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).